2-{4-[(8-fluoroquinolin-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 509417
• 分子式: C24H35FN4O
• 平均质量: 414.5593032
• 单一同位素质量: 414.27948998
• SMILES: N1(C(CN(Cc2nc3c(F)cccc3cc2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C24H35FN4O/c1-18(2)28-11-8-21(9-12-28)29-14-13-27(17-22(29)10-15-30)16-20-7-6-19-4-3-5-23(25)24(19)26-20/h3-7,18,21-22,30H,8-17H2,1-2H3
• InChIKey: OGZVPHRWMQVGBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(8-fluoroquinolin-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(8-fluoroquinolin-2-yl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(8-fluoro-2-quinolinyl)methyl]-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4630759
• LogD (pH = 7.4): 0.11609311
• Log P: 2.3734045
• 摩尔折射率: 119.7127 cm^3
• 极化性: 47.972946 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -1.74
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5